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Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints

https://doi.org/10.1021/ci5005652
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1007/bf00128336openalex-snapshot
MOPAC: A semiempirical molecular orbital program
inferredcites →https://doi.org/10.1016/j.jasms.2005.06.008openalex-snapshot
Structural characterization of sulfadiazine metabolites using H/D exchange combined with various MS/MS experiments
inferredcites →https://doi.org/10.1016/j.neunet.2005.07.009openalex-snapshot
Graph kernels for chemical informatics
inferredcites →https://doi.org/10.1016/s0140-6736(02)11203-7openalex-snapshot
Clinical importance of the cytochromes P450
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
inferredcites →https://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
inferredcites →https://doi.org/10.1021/ci2000488openalex-snapshot
RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4
inferredcites →https://doi.org/10.1021/ci200282zopenalex-snapshot
Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching
inferredcites →https://doi.org/10.1021/ci200542mopenalex-snapshot
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
inferredcites →https://doi.org/10.1021/ci300009zopenalex-snapshot
RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes
inferredcites →https://doi.org/10.1021/ci400518gopenalex-snapshot
XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks
inferredcites →https://doi.org/10.1021/ci600397popenalex-snapshot
One- to Four-Dimensional Kernels for Virtual Screening and the Prediction of Physical, Chemical, and Biological Properties
inferredcites →https://doi.org/10.1021/ci700200nopenalex-snapshot
Lossless Compression of Chemical Fingerprints Using Integer Entropy Codes Improves Storage and Retrieval
inferredcites →https://doi.org/10.1021/jm0613471openalex-snapshot
Empirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9
inferredcites →https://doi.org/10.1021/ml100016xopenalex-snapshot
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
inferredcites →https://doi.org/10.1124/dmd.105.005710openalex-snapshot
RELATIVE CONTRIBUTIONS OF THE FIVE MAJOR HUMAN CYTOCHROMES P450, 1A2, 2C9, 2C19, 2D6, AND 3A4, TO THE HEPATIC METABOLISM OF THE PROTEASOME INHIBITOR BORTEZOMIB
inferredcites →https://doi.org/10.1186/1758-2946-6-29openalex-snapshot
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers
inferredcites →https://doi.org/10.1208/aapsj080112openalex-snapshot
Cytochrome P450s and other enzymes in drug metabolism and toxicity

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Deep learning for computational chemistry
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Nickel‐catalysed Kumada polycondensation of di‐functionalized Grignard reagent with aryl fluoride
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Advances in Computational Prediction of Regioselective and Isoform‐Specific Drug Metabolism Catalyzed by CYP450s.
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Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.6b00336openalex-snapshot
Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.6b00385openalex-snapshot
Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00728openalex-snapshot
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00360openalex-snapshot
Metabolic Forest: Predicting the Diverse Structures of Drug Metabolites
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c04462openalex-snapshot
Deep Learning Coordinate-Free Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/acscentsci.6b00162openalex-snapshot
Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network
inferred← citeshttps://doi.org/10.1101/114132openalex-snapshot
Evolution and Functional Information
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BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules
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In Silico Molecular Dynamics Docking of Drugs to the Inhibitory Active Site of SARS-CoV-2 Protease and Their Predicted Toxicology and ADME
inferred← citeshttps://doi.org/10.3390/molecules24030645openalex-snapshot
Small Molecule Docking of DNA Repair Proteins Associated with Cancer Survival Following PCNA Metagene Adjustment: A Potential Novel Class of Repair Inhibitors
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In Silico Molecular Dynamics Docking of Drugs to the Inhibitory Active Site of SARS-CoV-2 Protease and Their Predicted Toxicology and ADME
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